N-methyl-N-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]cyclohexanamine

• ChemBase编号: 519725
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-24(15-8-3-2-4-9-15)12-17-22-16(23-25-17)11-13-6-5-7-14(10-13)18(19,20)21/h5-7,10,15H,2-4,8-9,11-12H2,1H3
• InChIKey: KTMNJDSVPARKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]cyclohexanamine
• IUPAC传统名: N-methyl-N-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]cyclohexanamine
• 别名: N-methyl-N-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)cyclohexanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.593369
• LogD (pH = 7.4): 4.30573
• Log P: 4.784946
• 摩尔折射率: 90.878 cm^3
• 极化性: 33.376476 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.09
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5